2-[(7-bromo-1,5-naphthyridin-4-yl)amino]-6-[(3-methylpiperidin-1-yl)methyl]phenol

C21H23BrN4O — CID 135546135

IUPAC2-[(7-bromo-1,5-naphthyridin-4-yl)amino]-6-[(3-methylpiperidin-1-yl)methyl]phenol
SMILESCC1CCCN(Cc2cccc(Nc3ccnc4cc(Br)cnc34)c2O)C1
InChIInChI=1S/C21H23BrN4O/c1-14-4-3-9-26(12-14)13-15-5-2-6-18(21(15)27)25-17-7-8-23-19-10-16(22)11-24-20(17)19/h2,5-8,10-11,14,27H,3-4,9,12-13H2,1H3,(H,23,25)
InChIKeyNEZSCGKTPHAYCO-UHFFFAOYSA-N
MW427.35 g/mol
LogP5.07
Rot. Bonds4

About 2-[(7-bromo-1,5-naphthyridin-4-yl)amino]-6-[(3-methylpiperidin-1-yl)methyl]phenol

2-[(7-bromo-1,5-naphthyridin-4-yl)amino]-6-[(3-methylpiperidin-1-yl)methyl]phenol (PubChem CID 135546135) has the molecular formula C21H23BrN4O and a molecular weight of 427.35 g/mol. Its IUPAC name is 2-[(7-bromo-1,5-naphthyridin-4-yl)amino]-6-[(3-methylpiperidin-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-[(7-bromo-1,5-naphthyridin-4-yl)amino]-6-[(3-methylpiperidin-1-yl)methyl]phenol
PubChem CID135546135
Molecular FormulaC21H23BrN4O
Molecular Weight427.35 g/mol
Exact Mass426.11
IUPAC Name2-[(7-bromo-1,5-naphthyridin-4-yl)amino]-6-[(3-methylpiperidin-1-yl)methyl]phenol
SMILESCC1CCCN(Cc2cccc(Nc3ccnc4cc(Br)cnc34)c2O)C1
InChIInChI=1S/C21H23BrN4O/c1-14-4-3-9-26(12-14)13-15-5-2-6-18(21(15)27)25-17-7-8-23-19-10-16(22)11-24-20(17)19/h2,5-8,10-11,14,27H,3-4,9,12-13H2,1H3,(H,23,25)
InChIKeyNEZSCGKTPHAYCO-UHFFFAOYSA-N
XLogP5.07
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.35
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-[(3-methylpiperidin-1-yl)methyl]phenol
CID 112553322
2-[(7-chloroquinolin-4-yl)amino]-6-[(3-fluoropyrrolidin-1-yl)methyl]phenol
CID 162358629
4-chloro-2-[(3,5-dimethylpiperidin-1-yl)methyl]-6-[[7-(trifluoromethyl)-1,5-naphthyridin-4-yl]amino]phenol
CID 135485617
1-[(2-bromophenyl)methyl]-3-methylpiperidine
CID 60644748
7-bromo-N-(2-pyrazol-1-ylcyclohexyl)-1,5-naphthyridin-4-amine
CID 133483777
1-(7-bromo-1,5-naphthyridin-4-yl)-3-methylpiperidin-4-ol
CID 114680866
2-[(3-methylpiperidin-1-yl)methyl]-4-(quinazolin-4-ylamino)phenol
CID 154631150
3-[(3-methylpiperidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 55146885
7-bromo-N-[(4-ethylmorpholin-2-yl)methyl]-1,5-naphthyridin-4-amine
CID 116646580
2-chloro-3-[(3-methylpiperidin-1-yl)methyl]pyridine;ethane
CID 145106063
(3R)-1-[(2-chlorophenyl)methyl]-3-methylpiperidine
CID 42550070
3-[(3-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide
CID 62893261

Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-1,5-naphthyridin-4-yl)amino]-6-[(3-methylpiperidin-1-yl)methyl]phenol?
The IUPAC name of 2-[(7-bromo-1,5-naphthyridin-4-yl)amino]-6-[(3-methylpiperidin-1-yl)methyl]phenol (CID 135546135) is 2-[(7-bromo-1,5-naphthyridin-4-yl)amino]-6-[(3-methylpiperidin-1-yl)methyl]phenol.
What is the SMILES notation for 2-[(7-bromo-1,5-naphthyridin-4-yl)amino]-6-[(3-methylpiperidin-1-yl)methyl]phenol?
The canonical SMILES for 2-[(7-bromo-1,5-naphthyridin-4-yl)amino]-6-[(3-methylpiperidin-1-yl)methyl]phenol is CC1CCCN(Cc2cccc(Nc3ccnc4cc(Br)cnc34)c2O)C1.
What is the InChIKey of 2-[(7-bromo-1,5-naphthyridin-4-yl)amino]-6-[(3-methylpiperidin-1-yl)methyl]phenol?
The InChIKey is NEZSCGKTPHAYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O/c1-14-4-3-9-26(12-14)13-15-5-2-6-18(21(15)27)25-17-7-8-23-19-10-16(22)11-24-20(17)19/h2,5-8,10-11,14,27H,3-4,9,12-13H2,1H3,(H,23,25).
What are the key properties of 2-[(7-bromo-1,5-naphthyridin-4-yl)amino]-6-[(3-methylpiperidin-1-yl)methyl]phenol?
2-[(7-bromo-1,5-naphthyridin-4-yl)amino]-6-[(3-methylpiperidin-1-yl)methyl]phenol has a molecular weight of 427.35 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-bromo-1,5-naphthyridin-4-yl)amino]-6-[(3-methylpiperidin-1-yl)methyl]phenol is sourced from PubChem (CID 135546135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).